Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -377.491543 |
Energy at 298.15K | -377.495712 |
HF Energy | -376.462060 |
Nuclear repulsion energy | 234.397724 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3784 | 3614 | 0.00 | |||
2 | Ag | 1928 | 1842 | 0.00 | |||
3 | Ag | 1518 | 1450 | 0.00 | |||
4 | Ag | 1272 | 1214 | 0.00 | |||
5 | Ag | 857 | 818 | 0.00 | |||
6 | Ag | 579 | 553 | 0.00 | |||
7 | Ag | 430 | 411 | 0.00 | |||
8 | Au | 683 | 653 | 251.53 | |||
9 | Au | 478 | 457 | 76.67 | |||
10 | Au | 123 | 118 | 5.42 | |||
11 | Bg | 843 | 805 | 0.00 | |||
12 | Bg | 669 | 639 | 0.00 | |||
13 | Bu | 3785 | 3615 | 200.45 | |||
14 | Bu | 1934 | 1847 | 456.82 | |||
15 | Bu | 1396 | 1333 | 899.15 | |||
16 | Bu | 1242 | 1186 | 23.62 | |||
17 | Bu | 694 | 663 | 26.92 | |||
18 | Bu | 286 | 273 | 49.12 |
A | B | C |
---|---|---|
0.19494 | 0.12751 | 0.07709 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.771 | 0.000 |
C2 | 0.053 | -0.771 | 0.000 |
O3 | 1.119 | 1.382 | 0.000 |
O4 | -1.119 | -1.382 | 0.000 |
O5 | -1.119 | 1.317 | 0.000 |
O6 | 1.119 | -1.317 | 0.000 |
H7 | 1.811 | 0.707 | 0.000 |
H8 | -1.811 | -0.707 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5459 | 1.3217 | 2.4023 | 1.1979 | 2.3950 | 1.8653 | 2.2970 | C2 | 1.5459 | 2.4023 | 1.3217 | 2.3950 | 1.1979 | 2.2970 | 1.8653 | O3 | 1.3217 | 2.4023 | 3.5562 | 2.2392 | 2.6991 | 0.9663 | 3.5986 | O4 | 2.4023 | 1.3217 | 3.5562 | 2.6991 | 2.2392 | 3.5986 | 0.9663 | O5 | 1.1979 | 2.3950 | 2.2392 | 2.6991 | 3.4572 | 2.9931 | 2.1396 | O6 | 2.3950 | 1.1979 | 2.6991 | 2.2392 | 3.4572 | 2.1396 | 2.9931 | H7 | 1.8653 | 2.2970 | 0.9663 | 3.5986 | 2.9931 | 2.1396 | 3.8886 | H8 | 2.2970 | 1.8653 | 3.5986 | 0.9663 | 2.1396 | 2.9931 | 3.8886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.575 | C1 | C2 | O6 | 121.073 | |
C1 | O3 | H7 | 108.220 | C2 | C1 | O3 | 113.575 | |
C2 | C1 | O5 | 121.073 | C2 | O4 | H8 | 108.220 | |
O3 | C1 | O5 | 125.353 | O4 | C2 | O6 | 125.353 |